smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1nc(-c2cnn(C)c2)cs1	ZINC000832208709	601361540	/nfs/dbraw/zinc/36/15/40/601361540.db2.gz	ONIBNDBUCMAYBL-UHFFFAOYSA-N	-1	2	394.434	2.051	20	10		GECDLM
O=C([O-])CCCOc1ccc(NS(=O)(=O)c2cccc3nonc32)cc1	ZINC000833227225	602200419	/nfs/dbraw/zinc/20/04/19/602200419.db2.gz	DACUPHYOYVOEBA-UHFFFAOYSA-N	-1	2	377.378	2.267	20	10		GECDLM
CC(=O)N1CCc2sc(S(=O)(=O)[N-]c3ccc(O)c(F)c3F)cc2C1	ZINC000849309810	654011828	/nfs/dbraw/zinc/01/18/28/654011828.db2.gz	MZBVGJWTMOQQQH-UHFFFAOYSA-N	-1	2	388.417	2.437	20	10		GECDLM
COc1cc(Br)cc(C[N@@H+]2CC[C@@H](CS(C)(=O)=O)C2)c1O	ZINC000366478263	532917876	/nfs/dbraw/zinc/91/78/76/532917876.db2.gz	DOHZSPAKOKYTQB-SNVBAGLBSA-N	-1	2	378.288	2.030	20	10		GECDLM
Cn1cc(-c2csc(NS(=O)(=O)c3cc(F)ccc3C(=O)[O-])n2)cn1	ZINC000833041801	600984683	/nfs/dbraw/zinc/98/46/83/600984683.db2.gz	WHWKAEYYNMEJIV-UHFFFAOYSA-N	-1	2	382.398	2.182	20	10		GECDLM
Cn1cc(-c2csc(NS(=O)(=O)c3ccc(/C=C/C(=O)[O-])cc3)n2)cn1	ZINC000833040880	601362114	/nfs/dbraw/zinc/36/21/14/601362114.db2.gz	KTQXVNUMBBVADX-QPJJXVBHSA-N	-1	2	390.446	2.442	20	10		GECDLM
O=c1[nH]c2cc(Cl)c(S(=O)(=O)Nc3ccc([O-])c([N+](=O)[O-])c3)cc2o1	ZINC000753522775	652409687	/nfs/dbraw/zinc/40/96/87/652409687.db2.gz	UDWJIAXMCUXAGY-UHFFFAOYSA-N	-1	2	385.741	2.189	20	10		GECDLM
CN(C)c1ccc([C@H](CNC(=O)c2c(O)cc(F)cc2F)NC(=O)[O-])cc1	ZINC000828064853	603931927	/nfs/dbraw/zinc/93/19/27/603931927.db2.gz	ZYAFMNPXGRFRRU-AWEZNQCLSA-N	-1	2	379.363	2.475	20	10		GECDLM
COc1ccnc(N2CC[NH+](Cc3cc(Br)ccc3O)CC2)n1	ZINC000129580212	643823160	/nfs/dbraw/zinc/82/31/60/643823160.db2.gz	SEQPNVBUINTZHF-UHFFFAOYSA-N	-1	2	379.258	2.276	20	10		GECDLM
C[C@@H]([NH2+][C@@H]1COC[C@H]1O)c1cc(Br)cc(Br)c1O	ZINC000296026569	532495136	/nfs/dbraw/zinc/49/51/36/532495136.db2.gz	SKEAIXGTELRNCU-DIMCTHFVSA-N	-1	2	381.064	2.328	20	10		GECDLM
Cc1sc(NS(=O)(=O)c2cnn(CC(=O)[O-])c2)nc1-c1ccccc1	ZINC000833036910	600975251	/nfs/dbraw/zinc/97/52/51/600975251.db2.gz	PWNURBQKBVQKDP-UHFFFAOYSA-N	-1	2	378.435	2.200	20	10		GECDLM
CC(=O)N[C@@H](C)c1ccc(S(=O)(=O)Nc2ccc(O)c(C(=O)[O-])c2)s1	ZINC000757657252	652519981	/nfs/dbraw/zinc/51/99/81/652519981.db2.gz	SRGRYNUDYFXZAX-QMMMGPOBSA-N	-1	2	384.435	2.150	20	10		GECDLM
O=C1Cc2cc(S(=O)(=O)Nc3ccc([O-])c([N+](=O)[O-])c3)c(Cl)cc2N1	ZINC000775287488	653307851	/nfs/dbraw/zinc/30/78/51/653307851.db2.gz	AJRVQZSWDRBHCG-UHFFFAOYSA-N	-1	2	383.769	2.249	20	10		GECDLM
C[C@H]([NH2+][C@@H]1COC[C@H]1O)c1cc(Br)cc(Br)c1O	ZINC000296026572	532494928	/nfs/dbraw/zinc/49/49/28/532494928.db2.gz	SKEAIXGTELRNCU-MQOMDTIOSA-N	-1	2	381.064	2.328	20	10		GECDLM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1nc(-c2cnn(C)c2)cs1	ZINC000832919087	600984926	/nfs/dbraw/zinc/98/49/26/600984926.db2.gz	WSIMUTGDNLGDJF-UHFFFAOYSA-N	-1	2	378.435	2.351	20	10		GECDLM
CC(C)n1cc(S(=O)(=O)Nc2nc(-c3c[nH]c(C(=O)[O-])c3)cs2)cn1	ZINC000827186499	600975886	/nfs/dbraw/zinc/97/58/86/600975886.db2.gz	MHOAMTSGMNCJBT-UHFFFAOYSA-N	-1	2	381.439	2.415	20	10		GECDLM
Cn1cc(-c2csc(NS(=O)(=O)c3cccc(F)c3C(=O)[O-])n2)cn1	ZINC000833041879	601847947	/nfs/dbraw/zinc/84/79/47/601847947.db2.gz	YKEDCBPOWRKCFA-UHFFFAOYSA-N	-1	2	382.398	2.182	20	10		GECDLM
O=C([O-])c1cc(Br)cc(NS(=O)(=O)c2cccc3nonc32)c1	ZINC000753782528	652415335	/nfs/dbraw/zinc/41/53/35/652415335.db2.gz	JBUVAMWXUPBGAJ-UHFFFAOYSA-N	-1	2	398.194	2.484	20	10		GECDLM
O=C([O-])Cn1cc(S(=O)(=O)Nc2nc(-c3ccc(F)cc3)cs2)cn1	ZINC000833274068	600975561	/nfs/dbraw/zinc/97/55/61/600975561.db2.gz	NOSJEKMNBDCWMC-UHFFFAOYSA-N	-1	2	382.398	2.031	20	10		GECDLM
Cc1ccccc1-c1csc(NS(=O)(=O)c2cnn(CC(=O)[O-])c2)n1	ZINC000832975754	600976998	/nfs/dbraw/zinc/97/69/98/600976998.db2.gz	ZIAKOAFEPFALJX-UHFFFAOYSA-N	-1	2	378.435	2.200	20	10		GECDLM
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cc(C)c(Cl)s2)ccc1O	ZINC000790408192	653791115	/nfs/dbraw/zinc/79/11/15/653791115.db2.gz	UPPUVVZTWGQLOZ-UHFFFAOYSA-N	-1	2	396.899	2.124	20	10		GECDLM
O=C([O-])c1cc(S(=O)(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)c[nH]1	ZINC000833306294	600977414	/nfs/dbraw/zinc/97/74/14/600977414.db2.gz	MWFCFXXWQLCDNR-UHFFFAOYSA-N	-1	2	393.402	2.366	20	10		GECDLM
CS(=O)(=O)Nc1ccc(O)c(C(=O)N=c2nc(-c3ccsc3)[n-]s2)c1	ZINC000363397467	647594721	/nfs/dbraw/zinc/59/47/21/647594721.db2.gz	POPFSWSWGUNKSG-UHFFFAOYSA-N	-1	2	396.475	2.018	20	10		GECDLM
CC(=O)N[C@H](C)c1ccc(S(=O)(=O)Nc2ccc(O)c(C(=O)[O-])c2)s1	ZINC000757657250	652520134	/nfs/dbraw/zinc/52/01/34/652520134.db2.gz	SRGRYNUDYFXZAX-MRVPVSSYSA-N	-1	2	384.435	2.150	20	10		GECDLM
Cc1c(C(=O)[O-])cccc1S(=O)(=O)Nc1nc(-c2cnn(C)c2)cs1	ZINC000832853000	600984021	/nfs/dbraw/zinc/98/40/21/600984021.db2.gz	PONOANBEGPWOLH-UHFFFAOYSA-N	-1	2	378.435	2.351	20	10		GECDLM
COc1cc(Br)cc(C[N@@H+]2CC[C@H](CS(C)(=O)=O)C2)c1O	ZINC000366478262	532917843	/nfs/dbraw/zinc/91/78/43/532917843.db2.gz	DOHZSPAKOKYTQB-JTQLQIEISA-N	-1	2	378.288	2.030	20	10		GECDLM
O=C([O-])CSCc1cccc(NS(=O)(=O)c2cccc3nonc32)c1	ZINC000833262048	602201122	/nfs/dbraw/zinc/20/11/22/602201122.db2.gz	ABYQMFXIXONFTP-UHFFFAOYSA-N	-1	2	379.419	2.341	20	10		GECDLM
CON(C)C(=O)C[NH2+]Cc1cc(Br)cc(Br)c1O	ZINC000895040755	653814044	/nfs/dbraw/zinc/81/40/44/653814044.db2.gz	LEUWPTFSRKTTNS-UHFFFAOYSA-N	-1	2	382.052	2.027	20	10		GECDLM
CS(=O)(=O)c1ccc(S(=O)(=O)Nc2cc(Cl)c([O-])c(Cl)c2)cn1	ZINC000794593016	653912929	/nfs/dbraw/zinc/91/29/29/653912929.db2.gz	OVIAIWSUYXWAKC-UHFFFAOYSA-N	-1	2	397.261	2.298	20	10		GECDLM
CC[N@H+](Cc1cc(Br)ccc1O)[C@H](CCC(=O)OC)C(=O)OC	ZINC000851791543	654177844	/nfs/dbraw/zinc/17/78/44/654177844.db2.gz	APLKLFGFKYAMLP-CYBMUJFWSA-N	-1	2	388.258	2.471	20	10		GECDLM
Cc1ccc(-c2csc(NS(=O)(=O)c3cnn(CC(=O)[O-])c3)n2)s1	ZINC000832907453	600976693	/nfs/dbraw/zinc/97/66/93/600976693.db2.gz	XNAHAXDFBYFYLF-UHFFFAOYSA-N	-1	2	384.464	2.262	20	10		GECDLM
COC(=O)c1cccc(Cl)c1S(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1	ZINC000790067810	653786497	/nfs/dbraw/zinc/78/64/97/653786497.db2.gz	FPWJCDPSIISWIL-UHFFFAOYSA-N	-1	2	385.781	2.331	20	10		GECDLM
O=C([O-])Cn1cc(S(=O)(=O)Nc2nc(-c3cccc(F)c3)cs2)cn1	ZINC000833274227	600977338	/nfs/dbraw/zinc/97/73/38/600977338.db2.gz	UKJTXKBXEFDBFR-UHFFFAOYSA-N	-1	2	382.398	2.031	20	10		GECDLM
C[C@H]([NH2+][C@@H]1CCN(c2cnn(C)c2)C1=O)c1cc(Br)cc(F)c1O	ZINC000186054539	532339747	/nfs/dbraw/zinc/33/97/47/532339747.db2.gz	GHIDWEVDNXGORL-LKFCYVNXSA-N	-1	2	397.248	2.483	20	10		GECDLM
Cc1sc(NS(=O)(=O)c2cnn(CC(=O)[O-])c2)nc1-c1ccc(F)cc1	ZINC000833036875	600977549	/nfs/dbraw/zinc/97/75/49/600977549.db2.gz	OSJYPIOMPOHGSQ-UHFFFAOYSA-N	-1	2	396.425	2.340	20	10		GECDLM
CC[N@H+](Cc1cc(Br)ccc1O)[C@@H](CCC(=O)OC)C(=O)OC	ZINC000851791544	654177971	/nfs/dbraw/zinc/17/79/71/654177971.db2.gz	APLKLFGFKYAMLP-ZDUSSCGKSA-N	-1	2	388.258	2.471	20	10		GECDLM
O=C([O-])COc1ccc(NS(=O)(=O)c2cccc3nonc32)cc1Cl	ZINC000833259703	604810461	/nfs/dbraw/zinc/81/04/61/604810461.db2.gz	RTMDGFVMCUBMPX-UHFFFAOYSA-N	-1	2	383.769	2.140	20	10		GECDLM
Cc1ccc(-c2csc(NS(=O)(=O)c3cnn(CC(=O)[O-])c3)n2)cc1	ZINC000832907423	600975516	/nfs/dbraw/zinc/97/55/16/600975516.db2.gz	WOLCXBCNJALTSO-UHFFFAOYSA-N	-1	2	378.435	2.200	20	10		GECDLM
Cn1cc(-c2csc(NS(=O)(=O)c3ccc(/C=C\C(=O)[O-])cc3)n2)cn1	ZINC000833040878	601362151	/nfs/dbraw/zinc/36/21/51/601362151.db2.gz	KTQXVNUMBBVADX-DAXSKMNVSA-N	-1	2	390.446	2.442	20	10		GECDLM
O=C([O-])NCCOc1cccc(NS(=O)(=O)c2cccc3nsnc32)c1	ZINC000740669395	602448378	/nfs/dbraw/zinc/44/83/78/602448378.db2.gz	YWMDMNBVGWCPFS-UHFFFAOYSA-N	-1	2	394.434	2.139	20	10		GECDLM
C[C@H]([NH2+][C@H]1CCN(c2cnn(C)c2)C1=O)c1cc(Br)cc(F)c1O	ZINC000186054578	532339720	/nfs/dbraw/zinc/33/97/20/532339720.db2.gz	GHIDWEVDNXGORL-XPTSAGLGSA-N	-1	2	397.248	2.483	20	10		GECDLM
CCc1ccc(-c2csc(NS(=O)(=O)c3cnn(CC(=O)[O-])c3)n2)cc1	ZINC000830228899	600974952	/nfs/dbraw/zinc/97/49/52/600974952.db2.gz	HIECQUSQFSZPEB-UHFFFAOYSA-N	-1	2	392.462	2.454	20	10		GECDLM
CCn1nc(C)c(S(=O)(=O)Nc2nc(-c3c[nH]c(C(=O)[O-])c3)cs2)c1C	ZINC000830441002	600976826	/nfs/dbraw/zinc/97/68/26/600976826.db2.gz	ODVLWGLEXZLZID-UHFFFAOYSA-N	-1	2	395.466	2.470	20	10		GECDLM
O=C([O-])Cn1cc(S(=O)(=O)Nc2nc(-c3ccccc3F)cs2)cn1	ZINC000833274314	600977543	/nfs/dbraw/zinc/97/75/43/600977543.db2.gz	YVKNKAATDIAMAE-UHFFFAOYSA-N	-1	2	382.398	2.031	20	10		GECDLM
O=C([O-])c1cc(NS(=O)(=O)c2cccc3nsnc32)cc([N+](=O)[O-])c1	ZINC000531429905	600690545	/nfs/dbraw/zinc/69/05/45/600690545.db2.gz	KAZSHVDWAVSMLD-UHFFFAOYSA-N	-1	2	380.363	2.099	20	10		GECDLM
COC(=O)c1cc(O)ccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000775287551	653308138	/nfs/dbraw/zinc/30/81/38/653308138.db2.gz	PHWNYQFFHFNOIS-UHFFFAOYSA-N	-1	2	385.781	2.331	20	10		GECDLM
O=C([O-])c1cc(NS(=O)(=O)c2cccc3nonc32)ccc1Br	ZINC000746598523	652116228	/nfs/dbraw/zinc/11/62/28/652116228.db2.gz	GZHNVBUZKBSKMV-UHFFFAOYSA-N	-1	2	398.194	2.484	20	10		GECDLM
Cn1cc(-c2csc(NS(=O)(=O)c3ccc(F)c(C(=O)[O-])c3)n2)cn1	ZINC000833040634	601361871	/nfs/dbraw/zinc/36/18/71/601361871.db2.gz	DVYHSULUOJPGCV-UHFFFAOYSA-N	-1	2	382.398	2.182	20	10		GECDLM
CNC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)c([O-])c(Cl)c2)cn1C	ZINC000758162456	652532013	/nfs/dbraw/zinc/53/20/13/652532013.db2.gz	MLKVKWXIALTWEG-UHFFFAOYSA-N	-1	2	378.237	2.198	20	10		GECDLM
CN(C)c1ccc([C@@H](CNC(=O)c2c(O)cc(F)cc2F)NC(=O)[O-])cc1	ZINC000828064854	603931959	/nfs/dbraw/zinc/93/19/59/603931959.db2.gz	ZYAFMNPXGRFRRU-CQSZACIVSA-N	-1	2	379.363	2.475	20	10		GECDLM
CCn1cc(S(=O)(=O)Nc2nc(-c3ccccc3)c(CC(=O)[O-])s2)cn1	ZINC000737303433	600056011	/nfs/dbraw/zinc/05/60/11/600056011.db2.gz	ZADSTTVNICLCCX-UHFFFAOYSA-N	-1	2	392.462	2.454	20	10		GECDLM
Cc1ccc(S(=O)(=O)Nc2nc(-c3cnn(C)c3)cs2)cc1C(=O)[O-]	ZINC000832956723	600830472	/nfs/dbraw/zinc/83/04/72/600830472.db2.gz	XOEVJMRSSDFQNE-UHFFFAOYSA-N	-1	2	378.435	2.351	20	10		GECDLM
Cc1cccc(S(=O)(=O)Nc2nc(-c3cnn(C)c3)cs2)c1C(=O)[O-]	ZINC000832972933	600984882	/nfs/dbraw/zinc/98/48/82/600984882.db2.gz	QIWDZTSYRSDHNL-UHFFFAOYSA-N	-1	2	378.435	2.351	20	10		GECDLM
COC(=O)c1cc(O)ccc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1Cl	ZINC000775286971	653308164	/nfs/dbraw/zinc/30/81/64/653308164.db2.gz	SJMWLIMVNVFCEW-UHFFFAOYSA-N	-1	2	385.781	2.331	20	10		GECDLM
O=C([O-])c1cc(S(=O)(=O)Nc2cccc(N3CCOCC3)c2)c(F)cc1F	ZINC000740089711	600234212	/nfs/dbraw/zinc/23/42/12/600234212.db2.gz	IVRIOQWOJNHQTG-UHFFFAOYSA-N	-1	2	398.387	2.300	20	10		GECDLM
Cc1cc(S(=O)(=O)Nc2nc(-c3cnn(C)c3)cs2)ccc1C(=O)[O-]	ZINC000832904590	600984045	/nfs/dbraw/zinc/98/40/45/600984045.db2.gz	ULIIVILCXQJARO-UHFFFAOYSA-N	-1	2	378.435	2.351	20	10		GECDLM
C[C@@H]([NH2+][C@H]1CCN(c2cnn(C)c2)C1=O)c1cc(Br)cc(F)c1O	ZINC000186054592	532339622	/nfs/dbraw/zinc/33/96/22/532339622.db2.gz	GHIDWEVDNXGORL-OTYXRUKQSA-N	-1	2	397.248	2.483	20	10		GECDLM
O=C([O-])c1cc(Br)ccc1NS(=O)(=O)c1cccc2nonc21	ZINC000833295911	602196525	/nfs/dbraw/zinc/19/65/25/602196525.db2.gz	KUWCQFYPRPJEHK-UHFFFAOYSA-N	-1	2	398.194	2.484	20	10		GECDLM
C[C@@H]([NH2+][C@@H]1CCN(c2cnn(C)c2)C1=O)c1cc(Br)cc(F)c1O	ZINC000186054560	532339744	/nfs/dbraw/zinc/33/97/44/532339744.db2.gz	GHIDWEVDNXGORL-YMTOWFKASA-N	-1	2	397.248	2.483	20	10		GECDLM
O=C([O-])c1c(NS(=O)(=O)c2cccc3nsnc32)cccc1[N+](=O)[O-]	ZINC000570750027	651789039	/nfs/dbraw/zinc/78/90/39/651789039.db2.gz	LZZJUUSJHJKTFM-UHFFFAOYSA-N	-1	2	380.363	2.099	20	10		GECDLM